5-[(12-oxo-7H-benzo[a]anthracen-5-yl)diazenyl]-7H-benzo[a]anthracen-12-one

C36H22N2O2 — CID 87529385

IUPAC5-[(12-oxo-7H-benzo[a]anthracen-5-yl)diazenyl]-7H-benzo[a]anthracen-12-one
SMILESO=C1c2ccccc2Cc2cc(/N=N/c3cc4c(c5ccccc35)C(=O)c3ccccc3C4)c3ccccc3c21
InChIInChI=1S/C36H22N2O2/c39-35-25-11-3-1-9-21(25)17-23-19-31(27-13-5-7-15-29(27)33(23)35)37-38-32-20-24-18-22-10-2-4-12-26(22)36(40)34(24)30-16-8-6-14-28(30)32/h1-16,19-20H,17-18H2/b38-37+
InChIKeyZGKRGQSXKNWUFN-HEFFKOSUSA-N
MW514.58 g/mol
LogP8.68
Rot. Bonds2

About 5-[(12-oxo-7H-benzo[a]anthracen-5-yl)diazenyl]-7H-benzo[a]anthracen-12-one

5-[(12-oxo-7H-benzo[a]anthracen-5-yl)diazenyl]-7H-benzo[a]anthracen-12-one (PubChem CID 87529385) has the molecular formula C36H22N2O2 and a molecular weight of 514.58 g/mol. Its IUPAC name is 5-[(12-oxo-7H-benzo[a]anthracen-5-yl)diazenyl]-7H-benzo[a]anthracen-12-one.

Molecular Properties

Compound Name5-[(12-oxo-7H-benzo[a]anthracen-5-yl)diazenyl]-7H-benzo[a]anthracen-12-one
PubChem CID87529385
Molecular FormulaC36H22N2O2
Molecular Weight514.58 g/mol
Exact Mass514.17
IUPAC Name5-[(12-oxo-7H-benzo[a]anthracen-5-yl)diazenyl]-7H-benzo[a]anthracen-12-one
SMILESO=C1c2ccccc2Cc2cc(/N=N/c3cc4c(c5ccccc35)C(=O)c3ccccc3C4)c3ccccc3c21
InChIInChI=1S/C36H22N2O2/c39-35-25-11-3-1-9-21(25)17-23-19-31(27-13-5-7-15-29(27)33(23)35)37-38-32-20-24-18-22-10-2-4-12-26(22)36(40)34(24)30-16-8-6-14-28(30)32/h1-16,19-20H,17-18H2/b38-37+
InChIKeyZGKRGQSXKNWUFN-HEFFKOSUSA-N
XLogP8.68
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(12-oxo-7H-benzo[a]anthracen-5-yl)diazenyl]-7H-benzo[a]anthracen-12-one?
The IUPAC name of 5-[(12-oxo-7H-benzo[a]anthracen-5-yl)diazenyl]-7H-benzo[a]anthracen-12-one (CID 87529385) is 5-[(12-oxo-7H-benzo[a]anthracen-5-yl)diazenyl]-7H-benzo[a]anthracen-12-one.
What is the SMILES notation for 5-[(12-oxo-7H-benzo[a]anthracen-5-yl)diazenyl]-7H-benzo[a]anthracen-12-one?
The canonical SMILES for 5-[(12-oxo-7H-benzo[a]anthracen-5-yl)diazenyl]-7H-benzo[a]anthracen-12-one is O=C1c2ccccc2Cc2cc(/N=N/c3cc4c(c5ccccc35)C(=O)c3ccccc3C4)c3ccccc3c21.
What is the InChIKey of 5-[(12-oxo-7H-benzo[a]anthracen-5-yl)diazenyl]-7H-benzo[a]anthracen-12-one?
The InChIKey is ZGKRGQSXKNWUFN-HEFFKOSUSA-N. The full InChI is InChI=1S/C36H22N2O2/c39-35-25-11-3-1-9-21(25)17-23-19-31(27-13-5-7-15-29(27)33(23)35)37-38-32-20-24-18-22-10-2-4-12-26(22)36(40)34(24)30-16-8-6-14-28(30)32/h1-16,19-20H,17-18H2/b38-37+.
What are the key properties of 5-[(12-oxo-7H-benzo[a]anthracen-5-yl)diazenyl]-7H-benzo[a]anthracen-12-one?
5-[(12-oxo-7H-benzo[a]anthracen-5-yl)diazenyl]-7H-benzo[a]anthracen-12-one has a molecular weight of 514.58 g/mol, XLogP of 8.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(12-oxo-7H-benzo[a]anthracen-5-yl)diazenyl]-7H-benzo[a]anthracen-12-one is sourced from PubChem (CID 87529385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).